NP-MRD: Showing NP-Card for siamenol A (NP0029566)

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Record Information

Version

2.0

Created at

2021-06-19 21:09:22 UTC

Updated at

2021-06-29 23:57:00 UTC

NP-MRD ID

NP0029566

Secondary Accession Numbers

None

Natural Product Identification

Common Name

siamenol A

Provided By

JEOL Database JEOL Logo

Description

siamenol A is found in Mammea siamensis. siamenol A was first documented in 2006 (Prachyawarakorn, V., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123093D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192123093D          

 54 56  0  0  0  0            999 V2000
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   -5.5803    2.6126   -3.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080    1.0609    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -1.2586    3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    1.2216    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    1.8201    2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    2.3406    2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    1.4855    4.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -0.1960    5.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    0.9692    5.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121   -1.0056    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    0.3665    3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    1.6684    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 19  1  0  0  0  0
 21 10  2  0  0  0  0
  7  8  2  0  0  0  0
 21  5  1  0  0  0  0
 17 18  1  0  0  0  0
 10  9  1  0  0  0  0
  5  3  1  0  0  0  0
  9  7  1  0  0  0  0
  3  4  1  0  0  0  0
  7  6  1  0  0  0  0
  3  2  1  0  0  0  0
  6  5  2  0  0  0  0
  2  1  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 17  1  0  0  0  0
 24 26  1  0  0  0  0
 17 11  2  0  0  0  0
 24 27  1  1  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 21 20  1  0  0  0  0
 12 13  2  0  0  0  0
 20 22  1  0  0  0  0
 12 14  1  0  0  0  0
 22 23  1  0  0  0  0
 14 15  1  0  0  0  0
 23 28  1  0  0  0  0
 14 16  1  0  0  0  0
  6 36  1  0  0  0  0
 23 45  1  1  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 18 44  1  0  0  0  0
  3 34  1  1  0  0  0
  4 35  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 14 37  1  6  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029566

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C2=C(C3=C1C([H])([H])[C@@]([H])(O3)C(O[H])(C([H])([H])[H])C([H])([H])[H])C(=C([H])C(=O)O2)[C@@]([H])(O[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O7/c1-6-12(22)10-8-14(23)28-20-15(10)19-11(7-13(27-19)21(4,5)26)18(25)16(20)17(24)9(2)3/h8-9,12-13,22,25-26H,6-7H2,1-5H3/t12-,13+/m0/s1

> <INCHI_KEY>
ALFZPGQZISPNOG-QWHCGFSZSA-N

> <FORMULA>
C21H26O7

> <MOLECULAR_WEIGHT>
390.432

> <EXACT_MASS>
390.167853177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.69172474797841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2H,3H,7H-furo[2,3-f]chromen-7-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.8377187973333324

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.040688777022549

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.660901882594011

> <JCHEM_PKA_STRONGEST_BASIC>
-3.083983658571383

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
102.92550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2H,3H-furo[2,3-f]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.9103   -2.1303   -2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494   -2.1326   -2.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -1.7483   -1.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5985   -2.7674   -0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -1.5762   -1.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -2.0152   -2.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -1.8247   -3.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -2.2663   -4.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -1.0956   -2.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -0.5973   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    0.1094   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5171    0.4551   -0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998    0.4776    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874    0.8728   -2.2535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7134   -0.1395   -2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    2.2661   -2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    0.5070    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846    1.1587    1.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743    0.2309    1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -0.4400    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -0.8678   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -0.6353    1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -0.2989    2.5655 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6979    0.2929    3.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2451    1.4893    2.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    0.6665    4.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -0.7278    3.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    0.6020    2.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -2.8609   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -1.1424   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575   -2.3870   -2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -1.4317   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -3.1406   -2.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844   -0.8091   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -2.4168    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158   -2.5528   -3.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8515    0.9450   -2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859   -0.1824   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865    0.1238   -3.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884   -1.1478   -2.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816    2.2766   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    2.9884   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803    2.6126   -3.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080    1.0609    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -1.2586    3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    1.2216    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    1.8201    2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    2.3406    2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    1.4855    4.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -0.1960    5.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    0.9692    5.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121   -1.0056    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    0.3665    3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    1.6684    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 19  1  0
 21 10  2  0
  7  8  2  0
 21  5  1  0
 17 18  1  0
 10  9  1  0
  5  3  1  0
  9  7  1  0
  3  4  1  0
  7  6  1  0
  3  2  1  0
  6  5  2  0
  2  1  1  0
 19 20  2  0
 23 24  1  0
 24 25  1  0
 19 17  1  0
 24 26  1  0
 17 11  2  0
 24 27  1  1
 11 10  1  0
 11 12  1  0
 21 20  1  0
 12 13  2  0
 20 22  1  0
 12 14  1  0
 22 23  1  0
 14 15  1  0
 23 28  1  0
 14 16  1  0
  6 36  1  0
 23 45  1  1
 28 53  1  0
 28 54  1  0
 18 44  1  0
  3 34  1  1
  4 35  1  0
  2 32  1  0
  2 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 14 37  1  6
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.910  -2.130  -2.025  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.449  -2.133  -2.464  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.499  -1.748  -1.314  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.599  -2.767  -0.321  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.030  -1.576  -1.675  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.478  -2.015  -2.839  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.869  -1.825  -3.259  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.279  -2.266  -4.324  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.669  -1.096  -2.404  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.210  -0.597  -1.165  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.139   0.109  -0.366  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.517   0.455  -0.813  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.400   0.478   0.049  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.787   0.873  -2.253  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.713  -0.140  -2.920  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.417   2.266  -2.261  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.755   0.507   0.922  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.585   1.159   1.789  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.474   0.231   1.355  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.571  -0.440   0.539  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.891  -0.868  -0.750  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.639  -0.635   1.163  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.403  -0.299   2.566  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.698   0.293   3.173  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.245   1.489   2.387  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.504   0.667   4.643  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.711  -0.728   3.138  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.833   0.602   2.638  0.00  0.00           C+0
HETATM   29  H   UNK     0       4.089  -2.861  -1.230  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.207  -1.142  -1.658  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.558  -2.387  -2.869  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.336  -1.432  -3.299  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.218  -3.141  -2.829  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.884  -0.809  -0.899  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.161  -2.417   0.476  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.116  -2.553  -3.569  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.852   0.945  -2.814  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.686  -0.182  -2.416  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.886   0.124  -3.968  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.288  -1.148  -2.889  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.382   2.277  -1.742  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.764   2.988  -1.758  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.580   2.613  -3.287  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.508   1.061   1.460  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.189  -1.259   3.059  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.451   1.222   1.345  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.202   1.820   2.808  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.559   2.341   2.397  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.789   1.486   4.769  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.150  -0.196   5.219  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.455   0.969   5.097  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.812  -1.006   2.209  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.446   0.367   3.513  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.591   1.668   2.635  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1   32   33                                             
CONECT    3    5    4    2   34                                             
CONECT    4    3   35                                                       
CONECT    5   21    3    6                                                  
CONECT    6    7    5   36                                                  
CONECT    7    8    9    6                                                  
CONECT    8    7                                                            
CONECT    9   10    7                                                       
CONECT   10   21    9   11                                                  
CONECT   11   17   10   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   37                                             
CONECT   15   14   38   39   40                                             
CONECT   16   14   41   42   43                                             
CONECT   17   18   19   11                                                  
CONECT   18   17   44                                                       
CONECT   19   28   20   17                                                  
CONECT   20   19   21   22                                                  
CONECT   21   10    5   20                                                  
CONECT   22   20   23                                                       
CONECT   23   24   22   28   45                                             
CONECT   24   23   25   26   27                                             
CONECT   25   24   46   47   48                                             
CONECT   26   24   49   50   51                                             
CONECT   27   24   52                                                       
CONECT   28   19   23   53   54                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    6                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   18                                                            
CONECT   45   23                                                            
CONECT   46   25                                                            
CONECT   47   25                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   26                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   28                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

RDKit          3D

54 56  0  0  0  0  0  0  0  0999 V2000
    3.9103   -2.1303   -2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2451    1.4893    2.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    0.6665    4.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -0.7278    3.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    0.6020    2.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -2.8609   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074   -1.1424   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575   -2.3870   -2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -1.4317   -3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8844   -0.8091   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1158   -2.5528   -3.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8515    0.9450   -2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859   -0.1824   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865    0.1238   -3.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884   -1.1478   -2.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816    2.2766   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5803    2.6126   -3.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080    1.0609    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -1.2586    3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    1.2216    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    1.8201    2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    2.3406    2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    1.4855    4.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -0.1960    5.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    0.9692    5.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121   -1.0056    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    0.3665    3.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    1.6684    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 10  2  0
  7  8  2  0
 21  5  1  0
 17 18  1  0
 10  9  1  0
  5  3  1  0
  9  7  1  0
  3  4  1  0
  7  6  1  0
  3  2  1  0
  6  5  2  0
  2  1  1  0
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 23 24  1  0
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 19 17  1  0
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 17 11  2  0
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 11 10  1  0
 11 12  1  0
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 12 13  2  0
 20 22  1  0
 12 14  1  0
 22 23  1  0
 14 15  1  0
 23 28  1  0
 14 16  1  0
  6 36  1  0
 23 45  1  1
 28 53  1  0
 28 54  1  0
 18 44  1  0
  3 34  1  1
  4 35  1  0
  2 32  1  0
  2 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 14 37  1  6
 15 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₇

Average Mass

390.4320 Da

Monoisotopic Mass

390.16785 Da

IUPAC Name

(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2H,3H,7H-furo[2,3-f]chromen-7-one

Traditional Name

(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylpropanoyl)-2H,3H-furo[2,3-f]chromen-7-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C2=C(C3=C1C([H])([H])[C@@]([H])(O3)C(O[H])(C([H])([H])[H])C([H])([H])[H])C(=C([H])C(=O)O2)[C@@]([H])(O[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H26O7/c1-6-12(22)10-8-14(23)28-20-15(10)19-11(7-13(27-19)21(4,5)26)18(25)16(20)17(24)9(2)3/h8-9,12-13,22,25-26H,6-7H2,1-5H3/t12-,13+/m0/s1

InChI Key

ALFZPGQZISPNOG-QWHCGFSZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mammea siamensis	JEOL database	Prachyawarakorn, V., et al, Chem. Pharm. Bull. 54, 884 (2006)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.23	ALOGPS
logP	2.84	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.66	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.93 m³·mol⁻¹	ChemAxon
Polarizability	41.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Prachyawarakorn, V., et al. (2006). Prachyawarakorn, V., et al, Chem. Pharm. Bull. 54, 884 (2006). Chem. Pharm. Bull..

Showing NP-Card for siamenol A (NP0029566)

MOL for NP0029566 (siamenol A)

3D MOL for NP0029566 (siamenol A)

3D SDF for NP0029566 (siamenol A)

3D-SDF for NP0029566 (siamenol A)

PDB for NP0029566 (siamenol A)

3D PDB for NP0029566 (siamenol A)

SMILES for NP0029566 (siamenol A)

INCHI for NP0029566 (siamenol A)

Structure for NP0029566 (siamenol A)

3D Structure for NP0029566 (siamenol A)